PubChemLite - Chaetoviridin a (C23H25ClO6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl

InChI

InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1

InChIKey

HWSQVPGTQUYLEQ-CCBHEJLASA-N

Compound name

(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.14125	199.6
[M+Na]+	455.12319	207.8
[M-H]-	431.12669	205.0
[M+NH4]+	450.16779	213.2
[M+K]+	471.09713	205.0
[M+H-H2O]+	415.13123	196.3
[M+HCOO]-	477.13217	206.8
[M+CH3COO]-	491.14782	230.3
[M+Na-2H]-	453.10864	196.5
[M]+	432.13342	207.7
[M]-	432.13452	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14125

199.6

[M+Na]+

455.12319

207.8

[M-H]-

431.12669

205.0

[M+NH4]+

450.16779

213.2

[M+K]+

471.09713

205.0

[M+H-H2O]+

415.13123

196.3

[M+HCOO]-

477.13217

206.8

[M+CH3COO]-

491.14782

230.3

[M+Na-2H]-

453.10864

196.5

[M]+

432.13342

207.7

[M]-

432.13452

207.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chaetoviridin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe